Crystallography Open Database

Information card for entry 1504412

Preview

Coordinates	1504412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 S4
Calculated formula	C18 H16 N2 S4
SMILES	S1C(SC(=C1SCC)SCC)=C1c2cccnc2c2ncccc12
Title of publication	Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.
Authors of publication	Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	51
Pages of publication	13672 - 13678
a	9.894 ± 0.003 Å
b	13.952 ± 0.004 Å
c	14.722 ± 0.004 Å
α	106.546 ± 0.003°
β	106.556 ± 0.003°
γ	103.482 ± 0.003°
Cell volume	1754.7 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504412.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504412.cif
42022	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504412, 1504413, 1504414, 1504415 via cif-deposit CGI script.	1504412.cif